Thermodynamic correlation of molecular simulation data

Strategies to fit molecular simulation data-sets to low parameter fundamental equation of state correlations are reported. The Lennard-Jones model system truncated and shifted at interatomic distance rc/σ = 2.5 is used as an example. Homogeneous fluid states, vapour–liquid equilibrium including estimation of the critical point, and the Joule–Thomson inversion curve are investigated. The results suggest that small molecular simulation data-sets at homogeneous states are sufficient to provide consistent thermodynamic information over large portions of the fluid state.

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